
 CHEMBL3647034

 56 60  0  0  0  0  0  0  0  0999 V2000
    4.6923    0.9770   -1.4918 C   0  0  0  0  0
    3.8869    0.4015   -0.3560 C   0  0  0  0  0
    2.8757    1.1443    0.2948 C   0  0  0  0  0
    2.2086    0.5388    1.3754 C   0  0  0  0  0
    2.5376   -0.7447    1.8241 C   0  0  0  0  0
    3.5102   -1.4764    1.1542 C   0  0  0  0  0
    4.1762   -0.9086    0.0683 C   0  0  0  0  0
    1.8237   -1.1861    2.9056 O   0  0  0  0  0
    2.4787   -2.1559    3.7168 C   0  0  0  0  0
    2.5806    2.4592   -0.1244 N   0  0  0  0  0
    2.1575    3.3982    0.9265 C   0  0  0  0  0
    2.3169    4.8215    0.4105 C   0  0  0  0  0
    1.7199    5.0039   -0.9591 C   0  0  0  0  0
    1.5115    3.9150   -1.8075 C   0  0  0  0  0
    1.6889    2.4978   -1.2989 C   0  0  0  0  0
    1.0883    4.1945   -3.1166 C   0  0  0  0  0
    0.9640    5.5354   -3.5196 C   0  0  0  0  0
    1.1467    6.5716   -2.6075 C   0  0  0  0  0
    1.5122    6.2932   -1.3340 N   0  0  0  0  0
    1.0045    8.0147   -2.9364 C   0  0  0  0  0
    0.0523    8.5741   -3.8455 C   0  0  0  0  0
    0.0342    9.9592   -4.1113 C   0  0  0  0  0
    0.8925   10.8506   -3.4727 C   0  0  0  0  0
    1.7859   10.3064   -2.5561 C   0  0  0  0  0
    1.8694    8.9444   -2.2799 C   0  0  0  0  0
    2.9154    8.8735   -1.3169 C   0  0  0  0  0
    3.4349   10.0642   -1.0040 N   0  0  0  0  0
    2.7243   10.9111   -1.7608 N   0  0  0  0  0
   -0.9765    7.7483   -4.5772 C   0  0  0  0  0
    0.8130    3.1026   -4.1128 C   0  0  0  0  0
    4.0994    1.0063   -2.4102 H   0  0  0  0  0
    5.5812    0.3696   -1.6958 H   0  0  0  0  0
    5.0446    1.9841   -1.2474 H   0  0  0  0  0
    1.4185    1.0653    1.9026 H   0  0  0  0  0
    3.7670   -2.4887    1.4476 H   0  0  0  0  0
    4.9426   -1.4903   -0.4394 H   0  0  0  0  0
    1.9060   -2.2570    4.6438 H   0  0  0  0  0
    3.4922   -1.8365    3.9848 H   0  0  0  0  0
    2.4913   -3.1335    3.2253 H   0  0  0  0  0
    2.7741    3.2866    1.8273 H   0  0  0  0  0
    1.1105    3.2211    1.2062 H   0  0  0  0  0
    3.3842    5.0678    0.3409 H   0  0  0  0  0
    1.8601    5.5244    1.1163 H   0  0  0  0  0
    0.6996    2.0989   -1.0366 H   0  0  0  0  0
    2.0985    1.8799   -2.1030 H   0  0  0  0  0
    0.7314    5.7517   -4.5554 H   0  0  0  0  0
   -0.6819   10.3648   -4.8257 H   0  0  0  0  0
    0.8514   11.9152   -3.6762 H   0  0  0  0  0
    3.3122    7.9933   -0.8283 H   0  0  0  0  0
    2.9280   11.9007   -1.6916 H   0  0  0  0  0
   -1.8250    8.3655   -4.8946 H   0  0  0  0  0
   -1.3927    6.9675   -3.9346 H   0  0  0  0  0
   -0.5373    7.3083   -5.4777 H   0  0  0  0  0
    0.3050    3.4917   -5.0018 H   0  0  0  0  0
    0.1546    2.3434   -3.6778 H   0  0  0  0  0
    1.7495    2.6356   -4.4321 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 29  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3647034

>  <PubChem CID>
91618187

>  <Formula>
C25H26N4O

>  <Molecular Weight>
398.510000

>  <IUPAC Name>
6-(5-methoxy-2-methylphenyl)-4-methyl-2-(5-methyl-1H-indazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC)N2CCC3=C(C2)C(=CC(=N3)C4=C(C=CC5=C4C=NN5)C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC)N2CCC3=C(C2)C(=CC(=N3)C4=C(C=CC5=C4C=NN5)C)C

>  <InChI Std. ID>
InChI=1S/C25H26N4O/c1-15-5-7-18(30-4)12-24(15)29-10-9-21-20(14-29)17(3)11-23(27-21)25-16(2)6-8-22-19(25)13-26-28-22/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,28)

>  <InChI Key>
AUVDUYXOUMRHMM-UHFFFAOYSA-N

